CID 171990275

Anabaenopeptin 827

Structural Information

Molecular Formula
C44H57N7O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC2=CC=CC=C2)C(C)C)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C44H57N7O9/c1-27(2)37-42(57)48-35(24-19-29-12-6-4-7-13-29)40(55)46-28(3)38(53)47-34(23-20-30-17-21-32(52)22-18-30)39(54)45-25-11-10-16-33(41(56)51-37)49-44(60)50-36(43(58)59)26-31-14-8-5-9-15-31/h4-9,12-15,17-18,21-22,27-28,33-37,52H,10-11,16,19-20,23-26H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)(H,48,57)(H,51,56)(H,58,59)(H2,49,50,60)/t28-,33+,34-,35-,36-,37-/m0/s1
InChIKey
FFSFZLIBFIWKNX-DGILKIICSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.42175 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.42903 281.4
[M+Na]+ 850.41097 285.6
[M-H]- 826.41447 273.2
[M+NH4]+ 845.45557 279.6
[M+K]+ 866.38491 264.4
[M+H-H2O]+ 810.41901 248.2
[M+HCOO]- 872.41995 280.3
[M+CH3COO]- 886.43560 283.1
[M+Na-2H]- 848.39642 291.6
[M]+ 827.42120 298.7
[M]- 827.42230 298.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.